N-(3,5-dimethylphenyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 714567
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C20H28N4O/c1-15-12-16(2)14-17(13-15)22-20(25)24-10-5-4-6-18(24)7-8-19-21-9-11-23(19)3/h9,11-14,18H,4-8,10H2,1-3H3,(H,22,25)
• InChIKey: VABILRHBNTZLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.411928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9568064
• LogD (pH = 7.4): 3.6517258
• Log P: 3.6902583
• 摩尔折射率: 102.5312 cm^3
• 极化性: 38.360664 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4